6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C29H19ClFN3OS — CID 71662070

IUPAC6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5cc6ccccc6s5)cc34)cc2Cl)c1
InChIInChI=1S/C29H19ClFN3OS/c30-24-15-22(9-11-26(24)35-16-18-4-3-6-21(31)12-18)34-29-23-13-20(8-10-25(23)32-17-33-29)28-14-19-5-1-2-7-27(19)36-28/h1-15,17H,16H2,(H,32,33,34)
InChIKeyPJJIPHVVYNAFIB-UHFFFAOYSA-N
MW512.01 g/mol
LogP8.63
Rot. Bonds6

About 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 71662070) has the molecular formula C29H19ClFN3OS and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID71662070
Molecular FormulaC29H19ClFN3OS
Molecular Weight512.01 g/mol
Exact Mass511.09
IUPAC Name6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5cc6ccccc6s5)cc34)cc2Cl)c1
InChIInChI=1S/C29H19ClFN3OS/c30-24-15-22(9-11-26(24)35-16-18-4-3-6-21(31)12-18)34-29-23-13-20(8-10-25(23)32-17-33-29)28-14-19-5-1-2-7-27(19)36-28/h1-15,17H,16H2,(H,32,33,34)
InChIKeyPJJIPHVVYNAFIB-UHFFFAOYSA-N
XLogP8.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 71662070) is 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5cc6ccccc6s5)cc34)cc2Cl)c1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is PJJIPHVVYNAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClFN3OS/c30-24-15-22(9-11-26(24)35-16-18-4-3-6-21(31)12-18)34-29-23-13-20(8-10-25(23)32-17-33-29)28-14-19-5-1-2-7-27(19)36-28/h1-15,17H,16H2,(H,32,33,34).
What are the key properties of 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 512.01 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 71662070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).